CID 4246784

Methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate

Structural Information

Molecular Formula
C12H11F3O4
SMILES
COC(=O)C(CC(=O)C1=CC=CC=C1)(C(F)(F)F)O
InChI
InChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3
InChIKey
JAPSHNKZJDVTJI-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06094 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06822 162.7
[M+Na]+ 299.05016 169.0
[M+NH4]+ 294.09476 165.7
[M+K]+ 315.02410 166.5
[M-H]- 275.05366 156.7
[M+Na-2H]- 297.03561 164.3
[M]+ 276.06039 161.4
[M]- 276.06149 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.